[3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate

C16H19N2O11P — CID 167094641

IUPAC[3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate
SMILESO=C(NCc1cccc(COC(=O)OCCOP(=O)(O)O)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C16H19N2O11P/c19-13-4-5-14(20)18(13)29-15(21)17-9-11-2-1-3-12(8-11)10-27-16(22)26-6-7-28-30(23,24)25/h1-3,8H,4-7,9-10H2,(H,17,21)(H2,23,24,25)
InChIKeyZSHBOWUINWCMBA-UHFFFAOYSA-N
MW446.31 g/mol
LogP0.74
Rot. Bonds9

About [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate

[3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate (PubChem CID 167094641) has the molecular formula C16H19N2O11P and a molecular weight of 446.31 g/mol. Its IUPAC name is [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate.

Molecular Properties

Compound Name[3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate
PubChem CID167094641
Molecular FormulaC16H19N2O11P
Molecular Weight446.31 g/mol
Exact Mass446.07
IUPAC Name[3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate
SMILESO=C(NCc1cccc(COC(=O)OCCOP(=O)(O)O)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C16H19N2O11P/c19-13-4-5-14(20)18(13)29-15(21)17-9-11-2-1-3-12(8-11)10-27-16(22)26-6-7-28-30(23,24)25/h1-3,8H,4-7,9-10H2,(H,17,21)(H2,23,24,25)
InChIKeyZSHBOWUINWCMBA-UHFFFAOYSA-N
XLogP0.74
TPSA178.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate
CID 167094555
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
(2,5-dioxopyrrolidin-1-yl) N-(pyridin-4-ylmethyl)carbamate;1-hydroxypyrrolidine-2,5-dione
CID 167723182
bis(2-phosphonooxyethyl) carbonate
CID 87299335
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
(2,5-dioxopyrrolidin-1-yl) N-[[4-[2-[(diaminomethylideneamino)methylamino]-2-oxoethyl]-2-oxochromen-6-yl]methyl]carbamate
CID 167094624
benzyl N-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methyl]carbamate
CID 110781684
dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate
CID 59142715

Frequently Asked Questions

What is the IUPAC name of [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate?
The IUPAC name of [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate (CID 167094641) is [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate.
What is the SMILES notation for [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate?
The canonical SMILES for [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate is O=C(NCc1cccc(COC(=O)OCCOP(=O)(O)O)c1)ON1C(=O)CCC1=O.
What is the InChIKey of [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate?
The InChIKey is ZSHBOWUINWCMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O11P/c19-13-4-5-14(20)18(13)29-15(21)17-9-11-2-1-3-12(8-11)10-27-16(22)26-6-7-28-30(23,24)25/h1-3,8H,4-7,9-10H2,(H,17,21)(H2,23,24,25).
What are the key properties of [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate?
[3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate has a molecular weight of 446.31 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]methyl]phenyl]methyl 2-phosphonooxyethyl carbonate is sourced from PubChem (CID 167094641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).